TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 416.498 | Formula: C13H20NO2S3Tc+
H donors: 0 H acceptors: 1 LogP: 3.73 Rotable bonds: 4
Rule of 5 violations (Lipinski): 1
SMILES: COc1ccc(cc1)S[Tc]12(=O)SCC[N+]2(CC)CCS1
InChi: 1S/C7H8OS.C6H15NS2.O.Tc/c1-8-6-2-4-7(9)5-3-6;1-2-7(3-5-8)4-6-9;;/h2-5,9H,1H3;8-9H,2-6H2,1H3;;/q;;;+4/p-3
InChiKey: MEINGSNIMLGRFO-UHFFFAOYSA-K

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology

No druggable targets predicted by orthology data

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.007	0.0329	0.0329
Echinococcus granulosus	apoptotic protease activating factor 1	0.0124	0.0788	0.0788
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0079	0.0404	0.0404
Mycobacterium leprae	conserved hypothetical protein	0.007	0.0329	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.059	0.059
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.007	0.0329	0.09
Loa Loa (eye worm)	hypothetical protein	0.0095	0.0543	0.0543
Echinococcus multilocularis	lysine specific demethylase 5A	0.0061	0.0253	0.0253
Onchocerca volvulus		0.0124	0.0788	0.0788
Brugia malayi	hypothetical protein	0.0124	0.0788	0.0788
Schistosoma mansoni	hypothetical protein	0.0039	0.0071	0.0071
Loa Loa (eye worm)	pre-SET domain-containing protein family protein	0.0215	0.156	0.156
Loa Loa (eye worm)	hypothetical protein	0.007	0.0329	0.0329
Onchocerca volvulus		0.007	0.0329	0.0329
Echinococcus granulosus	expressed conserved protein	0.0089	0.0494	0.0494
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0079	0.0404	0.0404
Schistosoma mansoni	hypothetical protein	0.0039	0.0071	0.0071
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0245	0.7031
Plasmodium vivax	hypothetical protein, conserved	0.007	0.0329	1
Echinococcus multilocularis	voltage dependent calcium channel type d subunit	0.0079	0.0404	0.0404
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0245	0.7031
Brugia malayi	CHE-14 protein	0.0041	0.0084	0.0084
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.0253	0.0253
Brugia malayi	jmjC domain containing protein	0.0061	0.0253	0.0253
Echinococcus multilocularis	protein dispatched 1	0.0047	0.0133	0.0133
Echinococcus multilocularis	voltage dependent calcium channel	0.0079	0.0404	0.0404
Echinococcus granulosus	Protein patched homolog 1	0.0041	0.0084	0.0084
Loa Loa (eye worm)	abnormal chemotaxis protein 14	0.0041	0.0084	0.0084
Echinococcus granulosus	aldehyde dehydrogenase mitochondrial	0.006	0.0245	0.0245
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.0329	0.1599
Echinococcus granulosus	Transcription factor JmjC domain containing protein	0.0061	0.0253	0.0253
Echinococcus granulosus	caspase 2	0.0124	0.0788	0.0788
Leishmania major	hypothetical protein, conserved	0.007	0.0329	1
Echinococcus multilocularis	protein patched	0.0041	0.0084	0.0084
Brugia malayi	Inhibitor of Apoptosis domain containing protein	0.1214	1	1
Echinococcus multilocularis	voltage dependent L type calcium channel subunit	0.0079	0.0404	0.0404
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.007	0.0329	0.09
Trichomonas vaginalis	penicillin-binding protein, putative	0.007	0.0329	0.1599
Echinococcus granulosus	beta LACTamase domain containing family member	0.007	0.0329	0.0329
Echinococcus granulosus	baculoviral IAP repeat containing protein	0.1214	1	1
Brugia malayi	Niemann-Pick C1 protein precursor	0.0095	0.0543	0.0543
Echinococcus multilocularis	inhibitor of apoptosis protein	0.1214	1	1
Echinococcus granulosus	voltage dependent L type calcium channel subunit\|voltage dependent calcium channel	0.0079	0.0404	0.0404
Loa Loa (eye worm)	jmjC domain-containing protein	0.0061	0.0253	0.0253
Brugia malayi	beta-lactamase family protein	0.007	0.0329	0.0329
Loa Loa (eye worm)	hypothetical protein	0.007	0.0329	0.0329
Mycobacterium tuberculosis	Probable hydrolase	0.007	0.0329	0.09
Brugia malayi	beta-lactamase family protein	0.007	0.0329	0.0329
Brugia malayi	jmjC domain containing protein	0.0061	0.0253	0.0253
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0245	0.0245
Loa Loa (eye worm)	hypothetical protein	0.1214	1	1
Echinococcus multilocularis	aldehyde dehydrogenase, mitochondrial	0.006	0.0245	0.0245
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.007	0.0329	0.09
Trichomonas vaginalis	conserved hypothetical protein	0.0041	0.0084	0.021
Schistosoma mansoni	caspase-7 (C14 family)	0.0124	0.0788	0.0788
Brugia malayi	Pre-SET motif family protein	0.0215	0.156	0.156
Mycobacterium tuberculosis	Probable esterase LipL	0.007	0.0329	0.09
Schistosoma mansoni	aldehyde dehydrogenase	0.006	0.0245	0.0245
Schistosoma mansoni	high voltage-activated calcium channel Cav2A	0.0079	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.005	0.0161	0.0161
Loa Loa (eye worm)	calcium channel	0.0079	0.0404	0.0404
Echinococcus granulosus	lysine specific demethylase 5A	0.0061	0.0253	0.0253
Toxoplasma gondii	ABC1 family protein	0.007	0.0329	1
Echinococcus granulosus	inhibitor of apoptosis protein	0.1214	1	1
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0788	0.0788
Onchocerca volvulus		0.1214	1	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0101	0.059	0.059
Mycobacterium tuberculosis	Conserved protein	0.007	0.0329	0.09
Echinococcus granulosus	Niemann Pick C1 protein	0.0095	0.0543	0.0543
Onchocerca volvulus		0.007	0.0329	0.0329
Echinococcus multilocularis	voltage dependent calcium channel	0.0079	0.0404	0.0404
Schistosoma mansoni	inhibitor of apoptosis protein	0.1214	1	1
Echinococcus multilocularis	Transcription factor, JmjC domain containing protein	0.0061	0.0253	0.0253
Schistosoma mansoni	hypothetical protein	0.0039	0.0071	0.0071
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0446	0.3509	1
Echinococcus multilocularis	expressed conserved protein	0.0089	0.0494	0.0494
Mycobacterium tuberculosis	Probable lipase LipD	0.007	0.0329	0.09
Schistosoma mansoni	hypothetical protein	0.0039	0.0071	0.0071
Mycobacterium tuberculosis	Conserved protein	0.007	0.0329	0.09
Loa Loa (eye worm)	hypothetical protein	0.1214	1	1
Leishmania major	aldehyde dehydrogenase, mitochondrial precursor	0.006	0.0245	0.7031
Onchocerca volvulus		0.0245	0.1812	0.1812
Loa Loa (eye worm)	hypothetical protein	0.007	0.0329	0.0329
Brugia malayi	beta-lactamase	0.007	0.0329	0.0329
Mycobacterium ulcerans	esterase/lipase LipP	0.007	0.0329	1
Mycobacterium ulcerans	lipase LipD	0.007	0.0329	1
Schistosoma mansoni	voltage-gated cation channel	0.0079	0.0404	0.0404
Echinococcus granulosus	sodium:chloride dependent neurotransmitter	0.0101	0.059	0.059
Mycobacterium ulcerans	beta-lactamase	0.007	0.0329	1
Echinococcus multilocularis	sodium:chloride dependent neurotransmitter	0.0101	0.059	0.059
Mycobacterium tuberculosis	Probable aldehyde dehydrogenase	0.006	0.0245	0.066
Mycobacterium tuberculosis	Probable lipase LipE	0.007	0.0329	0.09
Schistosoma mansoni	hypothetical protein	0.0124	0.0788	0.0788
Loa Loa (eye worm)	hypothetical protein	0.007	0.0329	0.0329
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel\|voltage dependent L type calcium channel subu	0.0079	0.0404	0.0404
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.0329	0.1599
Trypanosoma brucei	hypothetical protein, conserved	0.007	0.0329	1
Echinococcus multilocularis	beta LACTamase domain containing family member	0.007	0.0329	0.0329
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.007	0.0329	0.0329
Trichomonas vaginalis	set domain proteins, putative	0.0245	0.1812	1
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0095	0.0543	1
Toxoplasma gondii	aldehyde dehydrogenase	0.006	0.0245	0.7454
Echinococcus granulosus	voltage dependent calcium channel	0.0079	0.0404	0.0404
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.007	0.0329	0.0329
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.0329	1
Mycobacterium leprae	Probable lipase LipE	0.007	0.0329	1
Schistosoma mansoni	hypothetical protein	0.1214	1	1
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0101	0.059	0.059
Schistosoma mansoni	high voltage-activated calcium channel Cav1	0.0079	0.0404	0.0404
Loa Loa (eye worm)	hypothetical protein	0.0041	0.0084	0.0084
Schistosoma mansoni	jumonji/arid domain-containing protein	0.0061	0.0253	0.0253
Echinococcus multilocularis	apoptotic protease activating factor 1	0.0124	0.0788	0.0788
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.007	0.0329	1
Toxoplasma gondii	inositol(myo)-1(or 4)-monophosphatase 2, putative	0.0036	0.0047	0.1423
Trichomonas vaginalis	penicillin-binding protein, putative	0.007	0.0329	0.1599
Loa Loa (eye worm)	beta-lactamase	0.007	0.0329	0.0329
Brugia malayi	Cell death protein 3 precursor	0.0124	0.0788	0.0788
Echinococcus multilocularis	baculoviral IAP repeat containing protein	0.1214	1	1
Loa Loa (eye worm)	inositol-1	0.0036	0.0047	0.0047
Loa Loa (eye worm)	hypothetical protein	0.0079	0.0404	0.0404
Echinococcus multilocularis	Niemann Pick C1 protein	0.0136	0.0888	0.0888
Onchocerca volvulus	Deterin homolog	0.1214	1	1
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.007	0.0329	0.0329
Echinococcus granulosus	voltage dependent calcium channel type d subunit\|voltage dependent calcium channel alpha 1	0.0079	0.0404	0.0404
Mycobacterium tuberculosis	Conserved protein	0.007	0.0329	0.09
Echinococcus granulosus	inositol monophosphatase 1	0.0036	0.0047	0.0047
Schistosoma mansoni	jumonji domain containing protein	0.0061	0.0253	0.0253
Echinococcus multilocularis	Niemann Pick C1 protein	0.0095	0.0543	0.0543
Echinococcus multilocularis	inositol monophosphatase 1	0.0036	0.0047	0.0047
Trichomonas vaginalis	D-aminoacylase, putative	0.007	0.0329	0.1599
Mycobacterium ulcerans	aldehyde dehydrogenase	0.006	0.0245	0.7031
Echinococcus granulosus	sterol regulatory element binding protein	0.0041	0.0084	0.0084
Brugia malayi	Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog	0.0079	0.0404	0.0404
Echinococcus granulosus	Niemann Pick C1 protein	0.0136	0.0888	0.0888
Loa Loa (eye worm)	hypothetical protein	0.0124	0.0788	0.0788
Onchocerca volvulus		0.007	0.0329	0.0329
Trichomonas vaginalis	esterase, putative	0.007	0.0329	0.1599
Mycobacterium ulcerans	hypothetical protein	0.007	0.0329	1
Echinococcus multilocularis	caspase 2	0.0124	0.0788	0.0788
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0047	0.0047
Schistosoma mansoni	inositol monophosphatase	0.0036	0.0047	0.0047
Echinococcus multilocularis	sterol regulatory element binding protein	0.0041	0.0084	0.0084
Trypanosoma cruzi	hypothetical protein, conserved	0.007	0.0329	1
Brugia malayi	Inositol-1	0.0036	0.0047	0.0047
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0097	0.0555	0.0555
Schistosoma mansoni	inhibitor of apoptosis (iap) domain family member	0.1214	1	1
Wolbachia endosymbiont of Brugia malayi	fructose-1,6-bisphosphatase	0.0036	0.0047	0.5
Loa Loa (eye worm)	hypothetical protein	0.0101	0.059	0.059
Loa Loa (eye worm)	hypothetical protein	0.007	0.0329	0.0329
Schistosoma mansoni	patched 1	0.0041	0.0084	0.0084
Onchocerca volvulus	Cell death protein 3 homolog	0.0124	0.0788	0.0788
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.007	0.0329	0.0329
Schistosoma mansoni	sodium/chloride dependent neurotransmitter transporter	0.0101	0.059	0.059

Activities

Activity type	Activity value	Assay description	Source	Reference
ID/organ (ADMET)	= 0.04 %	Percentage biodistribution in mouse spleen	ChEMBL.	9258360
ID/organ (ADMET)	= 0.06 %	Percentage biodistribution in mouse heart, 60 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 0.07 %	Percentage biodistribution in mouse brain, 60 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 0.09 %	Percentage biodistribution in mouse heart, 30 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 0.16 %	Percentage biodistribution in mouse brain, 30 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 0.27 %	Percentage biodistribution in mouse heart, 10 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 0.39 %	Percentage biodistribution in mouse heart, 5 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 0.51 %	Biodistribution of the compound in mice lungs at 60 min of post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 0.75 %	Percentage biodistribution in mouse stomach	ChEMBL.	9258360
ID/organ (ADMET)	= 0.81 %	Percentage biodistribution in mouse brain, 10 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 0.83 %	Percentage biodistribution in mouse lung, 30 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 1.52 %	Biodistribution of the compound in mice lungs at 10 min of post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 1.59 %	Percentage biodistribution in mouse brain, 5 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 1.78 %	Percentage biodistribution in mouse blood, 30 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 1.82 %	Percentage biodistribution in mouse blood, 60 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 1.87 %	Percentage biodistribution in mousee lung, 5 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 2.51 %	Percentage biodistribution in mouse blood, 10 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 3.2 %	Percentage biodistribution in mouse blood, 5 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 8.04 %	Biodistribution of the compound in mice bladder plus excreted urine was determined	ChEMBL.	9258360
ID/organ (ADMET)	= 12.69 %	Percentage biodistribution in mouse intestine, 5 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 17.88 %	Percentage biodistribution in mouse intestine, 10 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 25.59 %	Percentage biodistribution in mouse intestine, 30 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 25.92 %	Percentage biodistribution in mouse liver, 5 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 30.07 %	Percentage biodistribution in mouse intestine, 60 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 36.8 %	Percentage biodistribution in mouse liver, 10 minutes post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 40.08 %	Biodistribution of the compound in mice liver at 60 minutes of post injection	ChEMBL.	9258360
ID/organ (ADMET)	= 43.89 %	Percentage biodistribution in mouse liver, 30 minutes of post injection	ChEMBL.	9258360
logD (ADMET)	= 2.77	Partition coefficient (logD7.4)	ChEMBL.	9258360
Ratio (functional)	= 0.17	% ID/gram in brain divided by %ID/gram in blood at 60 minutes.	ChEMBL.	9258360
Ratio (functional)	= 0.4	% ID/gram in brain divided by %ID/gram in blood at 30 minutes.	ChEMBL.	9258360
Ratio (functional)	= 1.42	% ID/gram in brain divided by %ID/gram in blood at 10 minutes.	ChEMBL.	9258360
Ratio (functional)	= 2.5	% ID/gram in brain divided by %ID/gram in blood at 5 minutes.	ChEMBL.	9258360
Retention ratio (functional)	= 0.1	Retention ratio is measured as the brain uptake(%ID/organ) at 30 min pi divided by the brain uptake at 5 min pi.	ChEMBL.	9258360

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?

In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.

In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

ChEMBL: 237108

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 141209